methyl 3-(3-chlorobenzamido)-6-[(diethylamino)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 416603
• 分子式: C21H22ClN3O3S
• 平均质量: 431.93568
• 单一同位素质量: 431.10704026
• SMILES: c1(c(c2c(s1)nc(CN(CC)CC)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1)Cl)C(=O)OC)CC
• InChI: InChI=1S/C21H22ClN3O3S/c1-4-25(5-2)12-15-9-10-16-17(18(21(27)28-3)29-20(16)23-15)24-19(26)13-7-6-8-14(22)11-13/h6-11H,4-5,12H2,1-3H3,(H,24,26)
• InChIKey: QQMLXBDBZOCMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzamido)-6-[(diethylamino)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzamido)-6-[(diethylamino)methyl]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-chlorobenzoyl)amino]-6-[(diethylamino)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.309967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6351495
• LogD (pH = 7.4): 4.4076676
• Log P: 5.2173905
• 摩尔折射率: 116.8592 cm^3
• 极化性: 44.609257 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4